131751379
  -OEChem-09042105103D

 54 54  0     0  0  0  0  0  0999 V2000
    2.5996    1.5935    0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -2.6885    0.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5123    1.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891    0.3385   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653    1.4829    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885   -0.3469    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715    2.1727    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1222   -1.4768   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    3.3426    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3803   -2.2084   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    4.0791    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8013   -3.3524   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    3.2128    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    2.9824   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    2.1205   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    1.9570   -1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.3105   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    0.8265   -1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -0.9730   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431   -0.7241   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -2.0493    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9143   -2.4628    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583   -1.8002    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -2.2033    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856   -0.4072   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5145    0.7265   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326    1.0968    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    2.2271    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901    0.3996    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557   -0.7486    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    1.4179    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    2.5389   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981   -1.0672   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027   -2.2003   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    2.9744    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224    4.0725    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2079   -1.4931   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2101   -2.6051    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    4.5073   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    4.9235    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0117   -4.1074   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7033   -3.8355   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0163   -2.9885   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    2.7790    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    3.4131   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.7391   -2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    0.7158   -2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -0.6275   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436   -0.2169   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   -2.1118    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835   -3.6545    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -2.8225    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -1.1729    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -2.3247   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 51  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  2  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 50  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751379

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
102
124
57
1
165
130
184
68
150
49
89
30
27
90
128
186
144
151
95
148
47
62
46
104
16
176
79
132
39
108
91
105
100
171
113
169
167
146
166
154
19
118
25
34
10
170
17
50
14
80
182
190
38
159
35
120
75
137
92
21
74
20
142
81
158
61
76
174
181
131
96
179
135
97
145
115
29
116
22
119
187
85
51
163
94
48
67
31
6
106
88
133
71
164
107
126
32
99
123
63
24
65
152
64
42
149
26
72
138
45
156
98
87
53
111
125
157
13
93
44
160
15
58
168
4
117
103
73
129
147
101
161
112
43
69
178
66
3
9
143
52
114
40
134
37
122
78
55
173
162
23
189
110
54
180
177
11
136
153
82
155
5
8
175
121
183
33
139
127
86
70
28
140
12
83
60
84
36
18
188
41
172
59
56
141
7
77
185
109

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
11 0.14
13 -0.29
14 -0.14
15 0.54
16 -0.14
17 0.03
18 -0.18
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.08
23 -0.15
24 0.28
3 -0.53
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
50 0.15
51 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 donor
6 17 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
135

> <PUBCHEM_CONFORMER_ID>
07DA5DD300000002

> <PUBCHEM_MMFF94_ENERGY>
51.4152

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18262514767510408163
11607047 403 18268131219509197608
11966995 16 18264479763322111167
14026016 60 17627770223608585591
14429380 30 18409731733796810507
14931854 50 18336840769969095453
15003188 105 18411705417103064365
15250474 111 18265625277210638681
17138139 8 18339098011849352452
19026451 147 18410008844933832531
20028762 73 18340209583682349526
20843269 155 18339642239480894824
208703 8 18272936016207410935
21049683 118 13229368732623387172
21054139 6 18263945271447446268
21585483 132 17700118088378733407
439807 62 18335141995235643927
444735 79 18340750590948016808
463206 1 18411147943570626937
59025328 239 17531253807724924804
6677587 24 16810094267257771157

> <PUBCHEM_SHAPE_MULTIPOLES>
476.3
16.62
5.67
1.33
36.3
2.02
0.29
-19.77
3.87
1.57
-1.74
-1.05
0.01
-4.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.474

> <PUBCHEM_SHAPE_VOLUME>
281.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$